19 |
|
the_integrator = NULL; |
20 |
|
setTemp = 0; |
21 |
|
thermalTime = 0.0; |
22 |
+ |
rCut = 0.0; |
23 |
|
|
24 |
|
usePBC = 0; |
25 |
|
useLJ = 0; |
38 |
|
|
39 |
|
simtype fInfo; |
40 |
|
int isError; |
41 |
+ |
int* excl; |
42 |
|
|
43 |
|
fInfo.box[0] = box_x; |
44 |
|
fInfo.box[1] = box_y; |
51 |
|
fInfo.dielect = dielectric; |
52 |
|
|
53 |
|
fInfo.SIM_uses_PBC = usePBC; |
54 |
+ |
//fInfo.SIM_uses_LJ = 0; |
55 |
|
fInfo.SIM_uses_LJ = useLJ; |
56 |
< |
//fInfo.SIM_uses_sticky = useSticky; |
57 |
< |
fInfo.SIM_uses_sticky = 0; |
56 |
> |
fInfo.SIM_uses_sticky = useSticky; |
57 |
> |
//fInfo.SIM_uses_sticky = 0; |
58 |
|
fInfo.SIM_uses_dipoles = useDipole; |
59 |
< |
fInfo.SIM_uses_RF = useReactionField; |
59 |
> |
//fInfo.SIM_uses_dipoles = 0; |
60 |
> |
//fInfo.SIM_uses_RF = useReactionField; |
61 |
> |
fInfo.SIM_uses_RF = 0; |
62 |
|
fInfo.SIM_uses_GB = useGB; |
63 |
|
fInfo.SIM_uses_EAM = useEAM; |
64 |
|
|
65 |
+ |
excl = Exclude::getArray(); |
66 |
|
|
67 |
|
isError = 0; |
68 |
|
|
69 |
< |
fInfo; |
70 |
< |
n_atoms; |
71 |
< |
identArray; |
72 |
< |
n_exclude; |
73 |
< |
excludes; |
74 |
< |
nGlobalExcludes; |
75 |
< |
globalExcludes; |
76 |
< |
isError; |
69 |
> |
// fInfo; |
70 |
> |
// n_atoms; |
71 |
> |
// identArray; |
72 |
> |
// n_exclude; |
73 |
> |
// excludes; |
74 |
> |
// nGlobalExcludes; |
75 |
> |
// globalExcludes; |
76 |
> |
// isError; |
77 |
|
|
78 |
< |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excludes, &nGlobalExcludes, globalExcludes, &isError ); |
78 |
> |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
79 |
> |
&nGlobalExcludes, globalExcludes, &isError ); |
80 |
|
|
81 |
|
if( isError ){ |
82 |
|
|